ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate

C18H17N5O2S — CID 46910906

IUPACethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
SMILESCCOC(=O)[C@@H]1Sc2nnc(-c3ccncc3)n2N[C@@H]1c1ccccc1
InChIInChI=1S/C18H17N5O2S/c1-2-25-17(24)15-14(12-6-4-3-5-7-12)22-23-16(20-21-18(23)26-15)13-8-10-19-11-9-13/h3-11,14-15,22H,2H2,1H3/t14-,15-/m1/s1
InChIKeyODMFEKCOVJGPDC-HUUCEWRRSA-N
MW367.43 g/mol
LogP2.66
Rot. Bonds4

About ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate

ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate (PubChem CID 46910906) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
PubChem CID46910906
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Nameethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
SMILESCCOC(=O)[C@@H]1Sc2nnc(-c3ccncc3)n2N[C@@H]1c1ccccc1
InChIInChI=1S/C18H17N5O2S/c1-2-25-17(24)15-14(12-6-4-3-5-7-12)22-23-16(20-21-18(23)26-15)13-8-10-19-11-9-13/h3-11,14-15,22H,2H2,1H3/t14-,15-/m1/s1
InChIKeyODMFEKCOVJGPDC-HUUCEWRRSA-N
XLogP2.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate with MolForge

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Related Compounds

ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
CID 5295663
(6S,7S)-N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981187
(6R,7S)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980517
6-(4-ethoxyphenyl)-3-phenyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332484
(6S,7S)-6-(4-chlorophenyl)-N,N-diethyl-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980988
azepan-1-yl-[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 17088242
[(6S,7S)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 40980676
3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
CID 4771080
azepan-1-yl-[(6R,7R)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 40978987
(6R,7R)-N-(4-ethoxyphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979560
(6S,7S)-N-butyl-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651584
N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078714

Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
The IUPAC name of ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate (CID 46910906) is ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate.
What is the SMILES notation for ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
The canonical SMILES for ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate is CCOC(=O)[C@@H]1Sc2nnc(-c3ccncc3)n2N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
The InChIKey is ODMFEKCOVJGPDC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-2-25-17(24)15-14(12-6-4-3-5-7-12)22-23-16(20-21-18(23)26-15)13-8-10-19-11-9-13/h3-11,14-15,22H,2H2,1H3/t14-,15-/m1/s1.
What are the key properties of ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate is sourced from PubChem (CID 46910906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).